4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole

C42H27N5 — CID 158873227

IUPAC4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole
SMILESc1ccc2c(c1)-c1ccccc1-c1ccc(-n3c4ccccc4n4c5cccc(Cc6ccncn6)c5nc34)cc1-c1ccccc1-2
InChIInChI=1S/C42H27N5/c1-2-12-31-30(11-1)32-13-3-4-15-34(32)36-21-20-29(25-37(36)35-16-6-5-14-33(31)35)46-38-17-7-8-18-39(38)47-40-19-9-10-27(41(40)45-42(46)47)24-28-22-23-43-26-44-28/h1-23,25-26H,24H2/b32-30-,33-31-,36-34-,37-35-
InChIKeyHURKNENXGMDYGU-NPPRRKBPSA-N
MW601.71 g/mol
LogP9.79
Rot. Bonds3

About 4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole

4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 158873227) has the molecular formula C42H27N5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole
PubChem CID158873227
Molecular FormulaC42H27N5
Molecular Weight601.71 g/mol
Exact Mass601.23
IUPAC Name4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole
SMILESc1ccc2c(c1)-c1ccccc1-c1ccc(-n3c4ccccc4n4c5cccc(Cc6ccncn6)c5nc34)cc1-c1ccccc1-2
InChIInChI=1S/C42H27N5/c1-2-12-31-30(11-1)32-13-3-4-15-34(32)36-21-20-29(25-37(36)35-16-6-5-14-33(31)35)46-38-17-7-8-18-39(38)47-40-19-9-10-27(41(40)45-42(46)47)24-28-22-23-43-26-44-28/h1-23,25-26H,24H2/b32-30-,33-31-,36-34-,37-35-
InChIKeyHURKNENXGMDYGU-NPPRRKBPSA-N
XLogP9.79
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(pyrazin-2-ylmethyl)-6-[3-[4-(pyrazin-2-ylmethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 160880162
6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 137364519
4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 159308644
4-phenyl-6-(3-pyridin-2-ylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 164845252
11-(benzimidazolo[1,2-a]benzimidazol-5-yl)tetraphenylene-2-carbonitrile
CID 140920414
17-indolo[1,2-a]benzimidazol-10-yl-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene
CID 139407329
4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 163648772
10-(1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-8-yl)-3,24-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14,16,18,21,23-dodecaene
CID 140920342
4-ethyl-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole;4-methyl-6-(1,2,4,5-tetraphenylpyrrol-3-yl)benzimidazolo[1,2-a]benzimidazole;4-methyl-6-(1,4,5-triphenylimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 163510627
4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 157370253
4-(3,3-dimethylbutyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole;4-(3-methylbutyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2-tetradeuteriopropan-2-yl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole;6-tetraphenylen-2-yl-4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazole;6-tetraphenylen-2-yl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazole
CID 158270896
2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile
CID 140961220

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole (CID 158873227) is 4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole is c1ccc2c(c1)-c1ccccc1-c1ccc(-n3c4ccccc4n4c5cccc(Cc6ccncn6)c5nc34)cc1-c1ccccc1-2.
What is the InChIKey of 4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is HURKNENXGMDYGU-NPPRRKBPSA-N. The full InChI is InChI=1S/C42H27N5/c1-2-12-31-30(11-1)32-13-3-4-15-34(32)36-21-20-29(25-37(36)35-16-6-5-14-33(31)35)46-38-17-7-8-18-39(38)47-40-19-9-10-27(41(40)45-42(46)47)24-28-22-23-43-26-44-28/h1-23,25-26H,24H2/b32-30-,33-31-,36-34-,37-35-.
What are the key properties of 4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole?
4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 601.71 g/mol, XLogP of 9.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 158873227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).